4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride

C31H29Cl3N6O3 — CID 139600221

IUPAC4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride
SMILESO=C1C=CC(=C(c2ccc(O)c(C[n+]3cc[nH]c3)c2)c2ccc(O)c(C[n+]3cc[nH]c3)c2)C=C1C[n+]1cc[nH]c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C31H26N6O3.3ClH/c38-28-4-1-22(13-25(28)16-35-10-7-32-19-35)31(23-2-5-29(39)26(14-23)17-36-11-8-33-20-36)24-3-6-30(40)27(15-24)18-37-12-9-34-21-37;;;/h1-15,19-21H,16-18H2,(H2,38,39,40);3*1H
InChIKeyNOMRINWDGBSMOV-UHFFFAOYSA-N
MW639.97 g/mol
LogP-6.38
Rot. Bonds8

About 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride

4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride (PubChem CID 139600221) has the molecular formula C31H29Cl3N6O3 and a molecular weight of 639.97 g/mol. Its IUPAC name is 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride.

Molecular Properties

Compound Name4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride
PubChem CID139600221
Molecular FormulaC31H29Cl3N6O3
Molecular Weight639.97 g/mol
Exact Mass638.14
IUPAC Name4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride
SMILESO=C1C=CC(=C(c2ccc(O)c(C[n+]3cc[nH]c3)c2)c2ccc(O)c(C[n+]3cc[nH]c3)c2)C=C1C[n+]1cc[nH]c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C31H26N6O3.3ClH/c38-28-4-1-22(13-25(28)16-35-10-7-32-19-35)31(23-2-5-29(39)26(14-23)17-36-11-8-33-20-36)24-3-6-30(40)27(15-24)18-37-12-9-34-21-37;;;/h1-15,19-21H,16-18H2,(H2,38,39,40);3*1H
InChIKeyNOMRINWDGBSMOV-UHFFFAOYSA-N
XLogP-6.38
TPSA116.54 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.97
LogP ≤ 5-6.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride?
The IUPAC name of 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride (CID 139600221) is 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride.
What is the SMILES notation for 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride?
The canonical SMILES for 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride is O=C1C=CC(=C(c2ccc(O)c(C[n+]3cc[nH]c3)c2)c2ccc(O)c(C[n+]3cc[nH]c3)c2)C=C1C[n+]1cc[nH]c1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride?
The InChIKey is NOMRINWDGBSMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3.3ClH/c38-28-4-1-22(13-25(28)16-35-10-7-32-19-35)31(23-2-5-29(39)26(14-23)17-36-11-8-33-20-36)24-3-6-30(40)27(15-24)18-37-12-9-34-21-37;;;/h1-15,19-21H,16-18H2,(H2,38,39,40);3*1H.
What are the key properties of 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride?
4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride has a molecular weight of 639.97 g/mol, XLogP of -6.38, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride is sourced from PubChem (CID 139600221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).